1-(carbamoylmethyl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 821475
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCSc1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)CC(=O)N)CCSc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O2S/c1-3-22(11-12-25-17-8-6-15(2)7-9-17)19(24)16-5-4-10-21(13-16)14-18(20)23/h6-9,16H,3-5,10-14H2,1-2H3,(H2,20,23)
• InChIKey: BUEVAALDVOEGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.210012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23515788
• LogD (pH = 7.4): 1.4083554
• Log P: 1.7711197
• 摩尔折射率: 104.5793 cm^3
• 极化性: 40.44852 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8